MMsINC Database Search


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MMsINC code: MMs01990818

Type: Ionized
Formula: C₁₉H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O5S/c1-14-2-8-17(9-3-14)27(25,26)21-12-10-20(11-13-21)18(22)15-4-6-16(7-5-15)19(23)24/h2-9H,10-13H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0466 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -3.98553	SlogP: 0.50522	Reactive groups: 0

Topological Properties
Globularity: 0.110848	Sterimol/B1: 2.36646	Sterimol/B2: 3.88765	Sterimol/B3: 5.17158
Sterimol/B4: 8.04313	Sterimol/L: 17.0251

Surface and Volume Properties
Accessible surface: 621.327	Positive charged surface: 334.67	Negative charged surface: 286.656	Volume: 349.5
Hydrophobic surface: 433.602	Hydrophilic surface: 187.725

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01990817
IFLAB-ZINC02457755